4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid

C15H21NO3 — CID 167827793

IUPAC4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
SMILESCCC1(NCc2ccc(C(=O)O)cc2)CCOCC1
InChIInChI=1S/C15H21NO3/c1-2-15(7-9-19-10-8-15)16-11-12-3-5-13(6-4-12)14(17)18/h3-6,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyVZTBUTZLNPRVAE-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.43
Rot. Bonds5

About 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid

4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid (PubChem CID 167827793) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
PubChem CID167827793
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
SMILESCCC1(NCc2ccc(C(=O)O)cc2)CCOCC1
InChIInChI=1S/C15H21NO3/c1-2-15(7-9-19-10-8-15)16-11-12-3-5-13(6-4-12)14(17)18/h3-6,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyVZTBUTZLNPRVAE-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid
CID 106297075
4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid
CID 99038411
4-[[(4-ethylpiperidine-4-carbonyl)amino]methyl]benzoic acid
CID 63128895
4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294524
N-[4-[[[4-(2-hydroxyethyl)oxan-4-yl]amino]methyl]phenyl]acetamide
CID 71917564
3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
CID 103264154
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
N-benzyl-1-ethylcyclopropan-1-amine
CID 130847049
2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid
CID 120521612
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001
4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122011714

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid (CID 167827793) is 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid is CCC1(NCc2ccc(C(=O)O)cc2)CCOCC1.
What is the InChIKey of 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid?
The InChIKey is VZTBUTZLNPRVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-15(7-9-19-10-8-15)16-11-12-3-5-13(6-4-12)14(17)18/h3-6,16H,2,7-11H2,1H3,(H,17,18).
What are the key properties of 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid?
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 167827793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).